N-methyl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide

C19H20F3N7O3S — CID 118640260

IUPACN-methyl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)nn1
InChIInChI=1S/C19H20F3N7O3S/c1-23-17(31)14-11-29(28-25-14)8-3-2-7-16-26-27-18(33-16)24-15(30)10-12-5-4-6-13(9-12)32-19(20,21)22/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,23,31)(H,24,27,30)
InChIKeyNVGMLNMSDALCRF-UHFFFAOYSA-N
MW483.48 g/mol
LogP2.59
Rot. Bonds10

About N-methyl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide

N-methyl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (PubChem CID 118640260) has the molecular formula C19H20F3N7O3S and a molecular weight of 483.48 g/mol. Its IUPAC name is N-methyl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
PubChem CID118640260
Molecular FormulaC19H20F3N7O3S
Molecular Weight483.48 g/mol
Exact Mass483.13
IUPAC NameN-methyl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)nn1
InChIInChI=1S/C19H20F3N7O3S/c1-23-17(31)14-11-29(28-25-14)8-3-2-7-16-26-27-18(33-16)24-15(30)10-12-5-4-6-13(9-12)32-19(20,21)22/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,23,31)(H,24,27,30)
InChIKeyNVGMLNMSDALCRF-UHFFFAOYSA-N
XLogP2.59
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-methyl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (CID 118640260) is N-methyl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-methyl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-methyl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is CNC(=O)c1cn(CCCCc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)nn1.
What is the InChIKey of N-methyl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?
The InChIKey is NVGMLNMSDALCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O3S/c1-23-17(31)14-11-29(28-25-14)8-3-2-7-16-26-27-18(33-16)24-15(30)10-12-5-4-6-13(9-12)32-19(20,21)22/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,23,31)(H,24,27,30).
What are the key properties of N-methyl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?
N-methyl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide has a molecular weight of 483.48 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).